4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C30H28Cl2O10S2 — CID 139532089

About 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139532089) has the molecular formula C30H28Cl2O10S2 and a molecular weight of 683.58 g/mol. Its IUPAC name is 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 139532089
• Molecular Formula: C30H28Cl2O10S2
• Molecular Weight: 683.58 g/mol
• Exact Mass: 682.05
• IUPAC Name: 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)CC(C)C(=O)O)cc2c(Cl)c1OCCOc1c(OC)cc2sc(C(=O)CC(C)C(=O)O)cc2c1Cl
• InChI: InChI=1S/C30H28Cl2O10S2/c1-13(29(35)36)7-17(33)23-9-15-21(43-23)11-19(39-3)27(25(15)31)41-5-6-42-28-20(40-4)12-22-16(26(28)32)10-24(44-22)18(34)8-14(2)30(37)38/h9-14H,5-8H2,1-4H3,(H,35,36)(H,37,38)
• InChIKey: VFDKBONTVXKFJM-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.58
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139532089) is 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)CC(C)C(=O)O)cc2c(Cl)c1OCCOc1c(OC)cc2sc(C(=O)CC(C)C(=O)O)cc2c1Cl.

What is the InChIKey of 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is VFDKBONTVXKFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2O10S2/c1-13(29(35)36)7-17(33)23-9-15-21(43-23)11-19(39-3)27(25(15)31)41-5-6-42-28-20(40-4)12-22-16(26(28)32)10-24(44-22)18(34)8-14(2)30(37)38/h9-14H,5-8H2,1-4H3,(H,35,36)(H,37,38).

What are the key properties of 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 683.58 g/mol, XLogP of 7.48, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[[2-(3-carboxybutanoyl)-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]ethoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139532089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).